[27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C52H49N3OSi+2 — CID 167355986

About [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355986) has the molecular formula C52H49N3OSi+2 and a molecular weight of 760.07 g/mol. Its IUPAC name is [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355986
• Molecular Formula: C52H49N3OSi+2
• Molecular Weight: 760.07 g/mol
• Exact Mass: 759.36
• IUPAC Name: [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3[n+]21
• InChI: InChI=1S/C52H49N3OSi/c1-32(2)29-34-30-44-40-18-11-13-19-41(40)52(53(44)31-46(34)57(6,7)8)42-27-26-39-38-17-12-14-20-45(38)56-49(39)47(42)50-54(36-24-22-35(23-25-36)51(3,4)5)43-28-21-33-15-9-10-16-37(33)48(43)55(50)52/h9-28,30-32H,29H2,1-8H3/q+2
• InChIKey: DUVJMRROMGFLIA-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.07
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355986) is [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3[n+]21.

What is the InChIKey of [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is DUVJMRROMGFLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3OSi/c1-32(2)29-34-30-44-40-18-11-13-19-41(40)52(53(44)31-46(34)57(6,7)8)42-27-26-39-38-17-12-14-20-45(38)56-49(39)47(42)50-54(36-24-22-35(23-25-36)51(3,4)5)43-28-21-33-15-9-10-16-37(33)48(43)55(50)52/h9-28,30-32H,29H2,1-8H3/q+2.

What are the key properties of [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 760.07 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [27-(4-tert-butylphenyl)-2'-(2-methylpropyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).